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PUBCHEM-ZINC06094960

 MMsINC code: MMs03541041
Type: Neutral
Formula: C11H8S
SMILES:   S1Cc2c3c(ccc2)cccc13
InChI:   InChI=1/C11H8S/c1-3-8-4-2-6-10-11(8)9(5-1)7-12-10/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.251 g/mol  logS: -4.40656  SlogP: 3.7119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187063  Sterimol/B1: 2.38089  Sterimol/B2: 2.38123  Sterimol/B3: 2.63012
  Sterimol/B4: 6.98495  Sterimol/L: 10.044 
 
 Surface and Volume Properties
  Accessible surface: 346.474  Positive charged surface: 175.497  Negative charged surface: 159.905  Volume: 167.5
  Hydrophobic surface: 290.912  Hydrophilic surface: 55.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.